(2-bromo-4-methylphenyl) 2-phenoxyacetate

C15H13BrO3 — CID 19178939

IUPAC(2-bromo-4-methylphenyl) 2-phenoxyacetate
SMILESCc1ccc(OC(=O)COc2ccccc2)c(Br)c1
InChIInChI=1S/C15H13BrO3/c1-11-7-8-14(13(16)9-11)19-15(17)10-18-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyIWKQOICRXGATTR-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.74
Rot. Bonds4

About (2-bromo-4-methylphenyl) 2-phenoxyacetate

(2-bromo-4-methylphenyl) 2-phenoxyacetate (PubChem CID 19178939) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 2-phenoxyacetate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 2-phenoxyacetate
PubChem CID19178939
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name(2-bromo-4-methylphenyl) 2-phenoxyacetate
SMILESCc1ccc(OC(=O)COc2ccccc2)c(Br)c1
InChIInChI=1S/C15H13BrO3/c1-11-7-8-14(13(16)9-11)19-15(17)10-18-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyIWKQOICRXGATTR-UHFFFAOYSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate
CID 4024202
(2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19179408
(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19179152
(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
CID 5208741
(2-bromo-4-methylphenyl) butanoate
CID 19184226
2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene
CID 55027204
(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 4564882
(4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate
CID 17251849
2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate
CID 17170832
(2-phenylphenyl) 2-(3-methylphenoxy)acetate
CID 922978
(2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate
CID 24671734
(2-bromo-4-methylphenyl) 4-(4-tert-butylphenoxy)butanoate
CID 19184287

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 2-phenoxyacetate?
The IUPAC name of (2-bromo-4-methylphenyl) 2-phenoxyacetate (CID 19178939) is (2-bromo-4-methylphenyl) 2-phenoxyacetate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 2-phenoxyacetate?
The canonical SMILES for (2-bromo-4-methylphenyl) 2-phenoxyacetate is Cc1ccc(OC(=O)COc2ccccc2)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl) 2-phenoxyacetate?
The InChIKey is IWKQOICRXGATTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-11-7-8-14(13(16)9-11)19-15(17)10-18-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of (2-bromo-4-methylphenyl) 2-phenoxyacetate?
(2-bromo-4-methylphenyl) 2-phenoxyacetate has a molecular weight of 321.17 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 2-phenoxyacetate is sourced from PubChem (CID 19178939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).